| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc2c(cc1OCC)C[NH+](CC2)Cn3c(=S)n(c(n3)C[C@@H]4CCS(=O)(=O)C4)C |
| Molar mass | 481.19432 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.97644 |
| Number of basis functions | 554 |
| Zero Point Vibrational Energy | 0.592795 |
| InChI | InChI=1/C22H34N4O4S2/c1-4-29-19-11-17-6-8-25(13-18(17)12-20(19)30-5-2)15-26-22(31)24(3)21(23-26)10-16-7-9-32(27,28)14-16/h11-12,16,25,31H,4-10,13-15H2,1-3H3/t16-/m0/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2163.717063 |
| Input SMILES | CCOc1cc2C[NH+](CCc2cc1OCC)Cn1nc(n(c1=S)C)C[C@@H]1CCS(=O)(=O)C1 |
| Number of orbitals | 554 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C22H34N4O4S2/c1-4-29-19-11-17-6-8-25(13-18(17)12-20(19)30-5-2)15-26-22(31)24(3)21(23-26)10-16-7-9-32(27,28)14-16/h11-12,16,25,31H,4-10,13-15H2,1-3H3/t16-/m0/s1 |
| Total Energy | -2163.686526 |
| Entropy | 3.311286D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2163.685582 |
| Standard InChI Key | InChIKey=SNPISTDHNYCIIV-INIZCTEOSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]2CC[NH](C[C]2[CH][C]1OCC)CN3N=C(C[C@@H]4CC[S](=O)(=O)C4)N(C)[C]3S |
| SMILES | CCO[C]1[CH][C]2[C]([CH][C]1OCC)CC[NH](C2)CN1N=C([N]([C]1S)C)C[C@@H]1CCS(=O)(=O)C1 |
| Gibbs energy | -2163.784308 |
| Thermal correction to Energy | 0.623331 |
| Thermal correction to Enthalpy | 0.624276 |
| Thermal correction to Gibbs energy | 0.525549 |
