| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)C)NC(=O)CSC2=NN[C@H](N2c3ccccc3)Cc4cc(=O)[nH]c(=O)[nH]4 |
| Molar mass | 464.16306 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.16202 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.486619 |
| InChI | InChI=1/C23H24N6O3S/c1-14-8-9-18(15(2)10-14)25-21(31)13-33-23-28-27-19(29(23)17-6-4-3-5-7-17)11-16-12-20(30)26-22(32)24-16/h3-10,12,19,27H,11,13H2,1-2H3,(H,25,31)(H2,24,26,30,32)/t19-/m1/s1/f/h24-26H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1833.282063 |
| Input SMILES | O=C(Nc1ccc(cc1C)C)CSC1=NN[C@H](N1c1ccccc1)Cc1cc(=O)[nH]c(=O)[nH]1 |
| Number of orbitals | 547 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C23H24N6O3S/c1-14-8-9-18(15(2)10-14)25-21(31)13-33-23-28-27-19(29(23)17-6-4-3-5-7-17)11-16-12-20(30)26-22(32)24-16/h3-10,12,19,27H,11,13H2,1-2H3,(H,25,31)(H2,24,26,30,32)/t19-/m1/s1 |
| Total Energy | -1833.252864 |
| Entropy | 3.314338D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1833.251919 |
| Standard InChI Key | InChIKey=BXDQYRYEFCFDEH-LJQANCHMSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C](NC(=O)CSC2=NN[C@@H](CC3=CC(=O)NC(=O)N3)N2[C]4[CH][CH][CH][CH][CH]4)[C](C)[CH]1 |
| SMILES | O=c1cc([nH]c(=O)[nH]1)C[C@@H]1NN=C(N1[C]1[CH][CH][CH][CH][CH]1)SCC(=O)N[C]1[CH][CH][C]([CH][C]1C)C |
| Gibbs energy | -1833.350736 |
| Thermal correction to Energy | 0.515818 |
| Thermal correction to Enthalpy | 0.516763 |
| Thermal correction to Gibbs energy | 0.417946 |
