| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1NC(=O)CSC2=NN[C@H](N2Cc3ccccc3)C4=CC5=C(C(=N[C@@H]5C=C4)C)C)C |
| Molar mass | 497.22493 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.25698 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.590332 |
| InChI | InChI=1/C29H31N5OS/c1-18-9-8-10-19(2)27(18)31-26(35)17-36-29-33-32-28(34(29)16-22-11-6-5-7-12-22)23-13-14-25-24(15-23)20(3)21(4)30-25/h5-15,25,28,32H,16-17H2,1-4H3,(H,31,35)/t25-,28-/m1/s1/f/h31H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1860.193013 |
| Input SMILES | O=C(Nc1c(C)cccc1C)CSC1=NN[C@H](N1Cc1ccccc1)C1=CC2=C(C)C(=N[C@@H]2C=C1)C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C29H31N5OS/c1-18-9-8-10-19(2)27(18)31-26(35)17-36-29-33-32-28(34(29)16-22-11-6-5-7-12-22)23-13-14-25-24(15-23)20(3)21(4)30-25/h5-15,25,28,32H,16-17H2,1-4H3,(H,31,35)/t25-,28-/m1/s1 |
| Total Energy | -1860.160645 |
| Entropy | 3.504310D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1860.159701 |
| Standard InChI Key | InChIKey=ITNRFCNBRKVODC-LEAFIULHSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C](C)[C]1NC(=O)CSC2=NN[C@H](N2C[C]3[CH][CH][CH][CH][CH]3)C4=CC5=C(C)C(=N[C@@H]5C=C4)C |
| SMILES | O=C(N[C]1[C]([CH][CH][CH][C]1C)C)CSC1=NN[C@H](N1C[C]1[CH][CH][CH][CH][CH]1)C1=CC2=C(C)C(=N[C@@H]2C=C1)C |
| Gibbs energy | -1860.264182 |
| Thermal correction to Energy | 0.6227 |
| Thermal correction to Enthalpy | 0.623644 |
| Thermal correction to Gibbs energy | 0.519163 |
