| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2c(c1)c(c[nH]2)CCNC(=O)[C@@H]3CN(CC34CC[NH2+]CC4)C(=O)[C@@H]5CSc6c5cccc6 |
| Molar mass | 503.24807 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.65262 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.652552 |
| InChI | InChI=1/C29H35N4O2S/c1-19-6-7-25-22(14-19)20(15-32-25)8-11-31-27(34)24-16-33(18-29(24)9-12-30-13-10-29)28(35)23-17-36-26-5-3-2-4-21(23)26/h2-7,14-15,23-24,32H,8-13,16-18,30H2,1H3,(H,31,34)/t23-,24+/m1/s1/f/h31H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1882.791634 |
| Input SMILES | O=C([C@@H]1CN(CC21CC[NH2+]CC2)C(=O)[C@@H]1CSc2c1cccc2)NCCc1c[nH]c2c1cc(C)cc2 |
| Number of orbitals | 614 |
| Number of virtual orbitals | 480 |
| Standard InChI | InChI=1S/C29H35N4O2S/c1-19-6-7-25-22(14-19)20(15-32-25)8-11-31-27(34)24-16-33(18-29(24)9-12-30-13-10-29)28(35)23-17-36-26-5-3-2-4-21(23)26/h2-7,14-15,23-24,32H,8-13,16-18,30H2,1H3,(H,31,34)/t23-,24+/m1/s1 |
| Total Energy | -1882.760844 |
| Entropy | 3.352708D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1882.759899 |
| Standard InChI Key | InChIKey=PGNMSMQGHQWBQF-RPWUZVMVSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]2NC=C(CCNC(=O)[C@@H]3CN(CC34CC[NH2]CC4)C(=O)[C@@H]5CS[C]6[CH][CH][CH][CH][C]56)[C]2[CH]1 |
| SMILES | C[C]1[CH][CH][C]2[C]([CH]1)[C](=CN2)CC[NH][C](=O)[C@@H]1CN(CC21CC[NH2]CC2)C(=O)[C@@H]1CS[C]2[C]1[CH][CH][CH][CH]2 |
| Gibbs energy | -1882.85986 |
| Thermal correction to Energy | 0.683343 |
| Thermal correction to Enthalpy | 0.684287 |
| Thermal correction to Gibbs energy | 0.584326 |
