| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)CCN(c1nc2c(ccc(c2s1)C)C)C(=O)[C@H]3CCCN3S(=O)(=O)c4ccc(cc4)C |
| Molar mass | 529.23071 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.97236 |
| Number of basis functions | 622 |
| Zero Point Vibrational Energy | 0.663652 |
| InChI | InChI=1/C27H37N4O3S2/c1-6-29(7-2)17-18-30(27-28-24-20(4)12-13-21(5)25(24)35-27)26(32)23-9-8-16-31(23)36(33,34)22-14-10-19(3)11-15-22/h10-15,23,29H,6-9,16-18H2,1-5H3/t23-/m1/s1 |
| Number of occupied orbitals | 141 |
| Energy at 0K | -2280.495622 |
| Input SMILES | CC[NH+](CCN(C(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(cc1)C)c1nc2c(s1)c(C)ccc2C)CC |
| Number of orbitals | 622 |
| Number of virtual orbitals | 481 |
| Standard InChI | InChI=1S/C27H37N4O3S2/c1-6-29(7-2)17-18-30(27-28-24-20(4)12-13-21(5)25(24)35-27)26(32)23-9-8-16-31(23)36(33,34)22-14-10-19(3)11-15-22/h10-15,23,29H,6-9,16-18H2,1-5H3/t23-/m1/s1 |
| Total Energy | -2280.460913 |
| Entropy | 3.598491D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2280.459969 |
| Standard InChI Key | InChIKey=JYEFYQFCWYFVTM-HSZRJFAPSA-N |
| Final Isomeric SMILES | CC[NH](CC)CCN(C(=O)[C@H]1CCCN1[S]([O])(=O)[C]2[CH][CH][C](C)[CH][CH]2)C3=N[C]4[C](C)[CH][CH][C](C)[C]4S3 |
| SMILES | CC[NH](CCN(C(=O)[C@H]1CCCN1[S@@]([O])(=O)[C]1[CH][CH][C]([CH][CH]1)C)[C]1=N[C]2[C]([C]([CH][CH][C]2C)C)S1)CC |
| Gibbs energy | -2280.567258 |
| Thermal correction to Energy | 0.698361 |
| Thermal correction to Enthalpy | 0.699305 |
| Thermal correction to Gibbs energy | 0.592016 |
