| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)N1C[C@@H](CC1=O)C(=O)Nc2ccc(cc2)C(=O)Nc3nc4c(s3)C(=O)CC(C4)(C)C |
| Molar mass | 468.18313 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.63603 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.535562 |
| InChI | InChI=1/C24H28N4O4S/c1-13(2)28-12-15(9-19(28)30)22(32)25-16-7-5-14(6-8-16)21(31)27-23-26-17-10-24(3,4)11-18(29)20(17)33-23/h5-8,13,15H,9-12H2,1-4H3,(H,25,32)(H,26,27,31)/t15-/m1/s1/f/h25,27H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1839.460243 |
| Input SMILES | O=C(c1ccc(cc1)NC(=O)[C@H]1CN(C(=O)C1)C(C)C)Nc1sc2c(n1)CC(CC2=O)(C)C |
| Number of orbitals | 555 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C24H28N4O4S/c1-13(2)28-12-15(9-19(28)30)22(32)25-16-7-5-14(6-8-16)21(31)27-23-26-17-10-24(3,4)11-18(29)20(17)33-23/h5-8,13,15H,9-12H2,1-4H3,(H,25,32)(H,26,27,31)/t15-/m1/s1 |
| Total Energy | -1839.430578 |
| Entropy | 3.232702D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1839.429634 |
| Standard InChI Key | InChIKey=LTRYFYFQWWVZGQ-OAHLLOKOSA-N |
| Final Isomeric SMILES | CC(C)N1C[C@@H](CC1=O)C(=O)N[C]2[CH][CH][C]([CH][CH]2)C(=O)N[C]3[N][C]4CC(C)(C)CC(=O)[C]4S3 |
| SMILES | O=C([C@H]1CN(C(=O)C1)C(C)C)N[C]1[CH][CH][C]([CH][CH]1)C(=O)N[C]1S[C]2[C]([N]1)CC(CC2=O)(C)C |
| Gibbs energy | -1839.526017 |
| Thermal correction to Energy | 0.565227 |
| Thermal correction to Enthalpy | 0.566171 |
| Thermal correction to Gibbs energy | 0.469788 |
