| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c2c(c1)sc(n2)N(CCC[NH+](C)C)C(=O)c3ccc(cc3)S(=O)(=O)N4CCC(CC4)C)C |
| Molar mass | 529.23071 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.19847 |
| Number of basis functions | 622 |
| Zero Point Vibrational Energy | 0.664982 |
| InChI | InChI=1/C27H37N4O3S2/c1-19-11-15-30(16-12-19)36(33,34)23-9-7-22(8-10-23)26(32)31(14-6-13-29(4)5)27-28-25-21(3)17-20(2)18-24(25)35-27/h7-10,17-19,29H,6,11-16H2,1-5H3 |
| Number of occupied orbitals | 141 |
| Energy at 0K | -2280.477933 |
| Input SMILES | C[NH+](CCCN(C(=O)c1ccc(cc1)S(=O)(=O)N1CCC(CC1)C)c1sc2c(n1)c(C)cc(c2)C)C |
| Number of orbitals | 622 |
| Number of virtual orbitals | 481 |
| Standard InChI | InChI=1S/C27H37N4O3S2/c1-19-11-15-30(16-12-19)36(33,34)23-9-7-22(8-10-23)26(32)31(14-6-13-29(4)5)27-28-25-21(3)17-20(2)18-24(25)35-27/h7-10,17-19,29H,6,11-16H2,1-5H3 |
| Total Energy | -2280.443864 |
| Entropy | 3.540701D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2280.44292 |
| Standard InChI Key | InChIKey=OUTQEXXLNNGVKA-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC1CCN(CC1)[S](=O)(=O)c2ccc(cc2)C(=O)N(CCC[NH](C)C)c3sc4cc(C)cc(C)c4n3 |
| SMILES | C[NH](CCCN(C(=O)c1ccc(cc1)S(=O)(=O)N1CCC(CC1)C)c1sc2c(n1)c(C)cc(c2)C)C |
| Gibbs energy | -2280.548486 |
| Thermal correction to Energy | 0.699051 |
| Thermal correction to Enthalpy | 0.699995 |
| Thermal correction to Gibbs energy | 0.594429 |
