| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCn1c2ccc(cc2[nH]c1=O)[C@H]3N[C@H](ON3)[C@@H](C(C)C)NS(=O)(=O)c4ccc(cc4)C |
| Molar mass | 473.20968 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.72011 |
| Number of basis functions | 561 |
| Zero Point Vibrational Energy | 0.57245 |
| InChI | InChI=1/C23H31N5O4S/c1-5-12-28-19-11-8-16(13-18(19)24-23(28)29)21-25-22(32-26-21)20(14(2)3)27-33(30,31)17-9-6-15(4)7-10-17/h6-11,13-14,20-22,25-27H,5,12H2,1-4H3,(H,24,29)/t20-,21+,22-/m1/s1/f/h24H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1857.56083 |
| Input SMILES | CCCn1c(=O)[nH]c2c1ccc(c2)[C@@H]1NO[C@@H](N1)[C@@H](C(C)C)NS(=O)(=O)c1ccc(cc1)C |
| Number of orbitals | 561 |
| Number of virtual orbitals | 435 |
| Standard InChI | InChI=1S/C23H31N5O4S/c1-5-12-28-19-11-8-16(13-18(19)24-23(28)29)21-25-22(32-26-21)20(14(2)3)27-33(30,31)17-9-6-15(4)7-10-17/h6-11,13-14,20-22,25-27H,5,12H2,1-4H3,(H,24,29)/t20-,21+,22-/m1/s1 |
| Total Energy | -1857.53002 |
| Entropy | 3.354821D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1857.529076 |
| Standard InChI Key | InChIKey=YIZANYOATDEWLM-BHIFYINESA-N |
| Final Isomeric SMILES | CCCN1[C]2[CH][CH][C]([CH][C]2NC1=O)[C@@H]3NO[C@@H](N3)[C@H](N[S](=O)(=O)[C]4[CH][CH][C](C)[CH][CH]4)C(C)C |
| SMILES | CCCN1C(=O)N[C]2[C]1[CH][CH][C]([CH]2)[C@@H]1NO[C@@H](N1)[C@@H](C(C)C)NS(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -1857.6291 |
| Thermal correction to Energy | 0.60326 |
| Thermal correction to Enthalpy | 0.604205 |
| Thermal correction to Gibbs energy | 0.50418 |
