| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN1CCCc2c1ccc(c2)[C@H](CNC(=O)c3ccc(cc3)S(=O)(=O)N4CCCC4)[NH+]5CCCCC5 |
| Molar mass | 511.27429 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.28092 |
| Number of basis functions | 622 |
| Zero Point Vibrational Energy | 0.700633 |
| InChI | InChI=1/C28H39N4O3S/c1-30-15-7-8-23-20-24(11-14-26(23)30)27(31-16-3-2-4-17-31)21-29-28(33)22-9-12-25(13-10-22)36(34,35)32-18-5-6-19-32/h9-14,20,27,31H,2-8,15-19,21H2,1H3,(H,29,33)/t27-/m0/s1/f/h29H |
| Number of occupied orbitals | 137 |
| Energy at 0K | -1921.979959 |
| Input SMILES | O=C(c1ccc(cc1)S(=O)(=O)N1CCCC1)NC[C@H]([NH+]1CCCCC1)c1ccc2c(c1)CCCN2C |
| Number of orbitals | 622 |
| Number of virtual orbitals | 485 |
| Standard InChI | InChI=1S/C28H39N4O3S/c1-30-15-7-8-23-20-24(11-14-26(23)30)27(31-16-3-2-4-17-31)21-29-28(33)22-9-12-25(13-10-22)36(34,35)32-18-5-6-19-32/h9-14,20,27,31H,2-8,15-19,21H2,1H3,(H,29,33)/t27-/m0/s1 |
| Total Energy | -1921.947975 |
| Entropy | 3.437062D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1921.947031 |
| Standard InChI Key | InChIKey=DEQNNEBPEAAJEI-MHZLTWQESA-N |
| Final Isomeric SMILES | CN1CCC[C]2[CH][C]([CH][CH][C]12)[C@H](CNC(=O)[C]3[CH][CH][C]([CH][CH]3)[S](=O)(=O)N4CCCC4)[NH]5CCCCC5 |
| SMILES | O=C([C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N1CCCC1)NC[C@@H]([C]1[CH][CH][C]2[C]([CH]1)CCCN2C)[NH]1CCCCC1 |
| Gibbs energy | -1922.049507 |
| Thermal correction to Energy | 0.732617 |
| Thermal correction to Enthalpy | 0.733561 |
| Thermal correction to Gibbs energy | 0.631085 |
