| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)S(=O)(=O)N2CCC[C@H](C2)C(=O)Nc3c(c4c(s3)C[NH+](CC4)C)C(=O)N |
| Molar mass | 477.16302 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.96229 |
| Number of basis functions | 546 |
| Zero Point Vibrational Energy | 0.544627 |
| InChI | InChI=1/C22H29N4O4S2/c1-14-5-7-16(8-6-14)32(29,30)26-10-3-4-15(12-26)21(28)24-22-19(20(23)27)17-9-11-25(2)13-18(17)31-22/h5-8,15,25H,3-4,9-13H2,1-2H3,(H2,23,27)(H,24,28)/t15-/m1/s1/f/h24H,23H2 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2161.47688 |
| Input SMILES | C[NH+]1CCc2c(C1)sc(c2C(=O)N)NC(=O)[C@@H]1CCCN(C1)S(=O)(=O)c1ccc(cc1)C |
| Number of orbitals | 546 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C22H29N4O4S2/c1-14-5-7-16(8-6-14)32(29,30)26-10-3-4-15(12-26)21(28)24-22-19(20(23)27)17-9-11-25(2)13-18(17)31-22/h5-8,15,25H,3-4,9-13H2,1-2H3,(H2,23,27)(H,24,28)/t15-/m1/s1 |
| Total Energy | -2161.447928 |
| Entropy | 3.145598D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2161.446984 |
| Standard InChI Key | InChIKey=IYNQMJPNBFHPLR-OAHLLOKOSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[S]([O])(=O)N2CCC[C@H](C2)C(=O)N[C]3SC4=C(CC[NH](C)C4)[C]3C(N)=O |
| SMILES | C[NH]1CC[C]2=C(C1)S[C]([C]2C(=O)N)NC(=O)[C@@H]1CCCN(C1)[S@@]([O])(=O)[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -2161.54077 |
| Thermal correction to Energy | 0.573579 |
| Thermal correction to Enthalpy | 0.574523 |
| Thermal correction to Gibbs energy | 0.480737 |
