| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)[C@@H]2CC=C3[C@H](C2)[C@H](C(C(=C3C#N)N)(C#N)C#N)c4cccs4 |
| Molar mass | 382.12522 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.03168 |
| Number of basis functions | 460 |
| Zero Point Vibrational Energy | 0.385 |
| InChI | InChI=1/C23H18N4S/c24-12-19-17-9-8-16(15-5-2-1-3-6-15)11-18(17)21(20-7-4-10-28-20)23(13-25,14-26)22(19)27/h1-7,9-10,16,18,21H,8,11,27H2/t16-,18+,21+/m1/s1 |
| Number of occupied orbitals | 100 |
| Energy at 0K | -1496.313237 |
| Input SMILES | N#CC1=C(N)C([C@@H]([C@@H]2C1=CC[C@H](C2)c1ccccc1)c1cccs1)(C#N)C#N |
| Number of orbitals | 460 |
| Number of virtual orbitals | 360 |
| Standard InChI | InChI=1S/C23H18N4S/c24-12-19-17-9-8-16(15-5-2-1-3-6-15)11-18(17)21(20-7-4-10-28-20)23(13-25,14-26)22(19)27/h1-7,9-10,16,18,21H,8,11,27H2/t16-,18+,21+/m1/s1 |
| Total Energy | -1496.290451 |
| Entropy | 2.599564D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1496.289507 |
| Standard InChI Key | InChIKey=MCKRCQNHIRZESC-MMOPVJDHSA-N |
| Final Isomeric SMILES | NC1=C(C#N)C2=CC[C@H](C[C@@H]2[C@@H](c3sccc3)C1(C#N)C#N)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | N#CC1=C(N)C([C@@H]([C@@H]2C1=CC[C@H](C2)[C]1[CH][CH][CH][CH][CH]1)C1=[CH][CH]=[CH]S1)(C#N)C#N |
| Gibbs energy | -1496.367013 |
| Thermal correction to Energy | 0.407786 |
| Thermal correction to Enthalpy | 0.408731 |
| Thermal correction to Gibbs energy | 0.331224 |
