| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](c1nnc(n1C)SCC(=O)Nc2ccc(cc2)C(=O)C)N3c4ccccc4OCC3=O |
| Molar mass | 465.14708 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.89481 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.473511 |
| InChI | InChI=1/C23H23N5O4S/c1-14(28-18-6-4-5-7-19(18)32-12-21(28)31)22-25-26-23(27(22)3)33-13-20(30)24-17-10-8-16(9-11-17)15(2)29/h4-11,14H,12-13H2,1-3H3,(H,24,30)/t14-/m0/s1/f/h24H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1853.104649 |
| Input SMILES | O=C(Nc1ccc(cc1)C(=O)C)CSc1nnc(n1C)[C@@H](N1C(=O)COc2c1cccc2)C |
| Number of orbitals | 545 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C23H23N5O4S/c1-14(28-18-6-4-5-7-19(18)32-12-21(28)31)22-25-26-23(27(22)3)33-13-20(30)24-17-10-8-16(9-11-17)15(2)29/h4-11,14H,12-13H2,1-3H3,(H,24,30)/t14-/m0/s1 |
| Total Energy | -1853.075876 |
| Entropy | 3.186953D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1853.074932 |
| Standard InChI Key | InChIKey=ZQXUZGXAKQVSSW-AWEZNQCLSA-N |
| Final Isomeric SMILES | C[C@H](N1[C]2[CH][CH][CH][CH][C]2OCC1=O)C3=N[N][C](SCC(=O)N[C]4[CH][CH][C]([CH][CH]4)C(C)=O)N3C |
| SMILES | O=C(N[C]1[CH][CH][C]([CH][CH]1)C(=O)C)CS[C]1[N][N]=C(N1C)[C@@H](N1C(=O)CO[C]2[C]1[CH][CH][CH][CH]2)C |
| Gibbs energy | -1853.169951 |
| Thermal correction to Energy | 0.502283 |
| Thermal correction to Enthalpy | 0.503227 |
| Thermal correction to Gibbs energy | 0.408208 |
