| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1c(nc(s1)NC(=O)C[C@@H]2C(=O)N=C(S2)[N-]/N=C\3/CCCCCCCCCC[C@H]3C)C |
| Molar mass | 534.22087 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.14023 |
| Number of basis functions | 620 |
| Zero Point Vibrational Energy | 0.644449 |
| InChI | InChI=1/C25H36N5O4S2/c1-4-34-23(33)21-17(3)26-24(36-21)27-20(31)15-19-22(32)28-25(35-19)30-29-18-14-12-10-8-6-5-7-9-11-13-16(18)2/h16,19H,4-15H2,1-3H3,(H,26,27,31)/t16-,19-/m1/s1/f/h27H |
| Number of occupied orbitals | 143 |
| Energy at 0K | -2333.790827 |
| Input SMILES | CCOC(=O)c1sc(nc1C)NC(=O)C[C@H]1SC(=NC1=O)[N-]/N=C\1/CCCCCCCCCC[C@H]1C |
| Number of orbitals | 620 |
| Number of virtual orbitals | 477 |
| Standard InChI | InChI=1S/C25H36N5O4S2/c1-4-34-23(33)21-17(3)26-24(36-21)27-20(31)15-19-22(32)28-25(35-19)30-29-18-14-12-10-8-6-5-7-9-11-13-16(18)2/h16,19H,4-15H2,1-3H3,(H,26,27,31)/t16-,19-/m1/s1 |
| Total Energy | -2333.755131 |
| Entropy | 3.735368D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2333.754186 |
| Standard InChI Key | InChIKey=WNWHTBQZMPQZOO-VQIMIIECSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1S[C]([N][C]1C)NC(=O)C[C@H]2S[C]([N]\N=C3\CCCCCCCCCC[C@H]3C)[N]C2=O |
| SMILES | CCOC(=O)[C]1[C]([N][C](S1)NC(=O)C[C@H]1S[C]([N][C]1=O)[N]/N=C\1/CCCCCCCCCC[C@H]1C)C |
| Gibbs energy | -2333.865556 |
| Thermal correction to Energy | 0.680146 |
| Thermal correction to Enthalpy | 0.68109 |
| Thermal correction to Gibbs energy | 0.56972 |
