| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)[C@@H](c1ccc2c(c1)OCCO2)NC(=O)CSc3nnc(o3)c4c[nH]c5c4cccc5 |
| Molar mass | 464.15183 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.85671 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.487877 |
| InChI | InChI=1/C24H24N4O4S/c1-14(2)22(15-7-8-19-20(11-15)31-10-9-30-19)26-21(29)13-33-24-28-27-23(32-24)17-12-25-18-6-4-3-5-16(17)18/h3-8,11-12,14,22,25H,9-10,13H2,1-2H3,(H,26,29)/t22-/m0/s1/f/h26H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1837.067827 |
| Input SMILES | O=C(N[C@H](c1ccc2c(c1)OCCO2)C(C)C)CSc1nnc(o1)c1c[nH]c2c1cccc2 |
| Number of orbitals | 547 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C24H24N4O4S/c1-14(2)22(15-7-8-19-20(11-15)31-10-9-30-19)26-21(29)13-33-24-28-27-23(32-24)17-12-25-18-6-4-3-5-16(17)18/h3-8,11-12,14,22,25H,9-10,13H2,1-2H3,(H,26,29)/t22-/m0/s1 |
| Total Energy | -1837.040012 |
| Entropy | 3.140735D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1837.039067 |
| Standard InChI Key | InChIKey=RFUYFTMNCYEADW-QFIPXVFZSA-N |
| Final Isomeric SMILES | CC(C)[C@H](NC(=O)CSc1oc(nn1)C2=CN[C]3[CH][CH][CH][CH][C]23)[C]4[CH][CH][C]5OCCO[C]5[CH]4 |
| SMILES | O=C(N[C@H]([C]1[CH][CH][C]2[C]([CH]1)OCCO2)C(C)C)CSc1nnc(o1)[C]1=CN[C]2[C]1[CH][CH][CH][CH]2 |
| Gibbs energy | -1837.132708 |
| Thermal correction to Energy | 0.515692 |
| Thermal correction to Enthalpy | 0.516636 |
| Thermal correction to Gibbs energy | 0.422996 |
