| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COCC[NH+](Cc1[nH]c(=O)c2c3c(sc2n1)CCCC3)C[C@H](COCc4ccccc4)O |
| Molar mass | 458.21135 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.45834 |
| Number of basis functions | 548 |
| Zero Point Vibrational Energy | 0.586841 |
| InChI | InChI=1/C24H32N3O4S/c1-30-12-11-27(13-18(28)16-31-15-17-7-3-2-4-8-17)14-21-25-23(29)22-19-9-5-6-10-20(19)32-24(22)26-21/h2-4,7-8,18,27-28H,5-6,9-16H2,1H3,(H,25,26,29)/t18-/m1/s1/f/h25H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1787.002598 |
| Input SMILES | COCC[NH+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C[C@H](COCc1ccccc1)O |
| Number of orbitals | 548 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C24H32N3O4S/c1-30-12-11-27(13-18(28)16-31-15-17-7-3-2-4-8-17)14-21-25-23(29)22-19-9-5-6-10-20(19)32-24(22)26-21/h2-4,7-8,18,27-28H,5-6,9-16H2,1H3,(H,25,26,29)/t18-/m1/s1 |
| Total Energy | -1786.973395 |
| Entropy | 3.251249D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1786.972451 |
| Standard InChI Key | InChIKey=RUGLOJGHTRFDAN-GOSISDBHSA-N |
| Final Isomeric SMILES | COCC[NH](C[C@@H](O)COC[C]1[CH][CH][CH][CH][CH]1)CC2=N[C]3SC4=C(CCCC4)[C]3C(=O)N2 |
| SMILES | COCC[NH](CC1=N[C]2[C]([C]3=C(S2)CCCC3)C(=O)N1)C[C@H](COC[C]1[CH][CH][CH][CH][CH]1)O |
| Gibbs energy | -1787.069387 |
| Thermal correction to Energy | 0.616044 |
| Thermal correction to Enthalpy | 0.616988 |
| Thermal correction to Gibbs energy | 0.520052 |
