| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)C)S(=O)(=O)N2CCN(CC2)[C@@H](C)C(=O)Nc3c(c4c(s3)CCC4)C(=O)N |
| Molar mass | 490.17085 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.94161 |
| Number of basis functions | 563 |
| Zero Point Vibrational Energy | 0.5577 |
| InChI | InChI=1/C23H30N4O4S2/c1-14-7-8-19(15(2)13-14)33(30,31)27-11-9-26(10-12-27)16(3)22(29)25-23-20(21(24)28)17-5-4-6-18(17)32-23/h7-8,13,16H,4-6,9-12H2,1-3H3,(H2,24,28)(H,25,29)/t16-/m0/s1/f/h25H,24H2 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2200.098271 |
| Input SMILES | Cc1ccc(c(c1)C)S(=O)(=O)N1CCN(CC1)[C@H](C(=O)Nc1sc2c(c1C(=O)N)CCC2)C |
| Number of orbitals | 563 |
| Number of virtual orbitals | 433 |
| Standard InChI | InChI=1S/C23H30N4O4S2/c1-14-7-8-19(15(2)13-14)33(30,31)27-11-9-26(10-12-27)16(3)22(29)25-23-20(21(24)28)17-5-4-6-18(17)32-23/h7-8,13,16H,4-6,9-12H2,1-3H3,(H2,24,28)(H,25,29)/t16-/m0/s1 |
| Total Energy | -2200.067614 |
| Entropy | 3.301560D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2200.06667 |
| Standard InChI Key | InChIKey=MVHVOJMXFYBOKW-INIZCTEOSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([C](C)[CH]1)[S]([O])([O])N2CCN(CC2)[C@@H](C)C(=O)N[C]3SC4=C(CCC4)[C]3C(N)=O |
| SMILES | O=C([C@@H](N1CCN(CC1)[S]([O])([O])[C]1[CH][CH][C]([CH][C]1C)C)C)N[C]1SC2=[C]([C]1C(=O)N)CCC2 |
| Gibbs energy | -2200.165106 |
| Thermal correction to Energy | 0.588357 |
| Thermal correction to Enthalpy | 0.589301 |
| Thermal correction to Gibbs energy | 0.490865 |
