| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(c(c1)C)N/C(=N/c2c(cc(cc2C)C)C)/S[C@H]3CCCC=C3)C |
| Molar mass | 392.22862 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.17209 |
| Number of basis functions | 488 |
| Zero Point Vibrational Energy | 0.550451 |
| InChI | InChI=1/C25H32N2S/c1-16-12-18(3)23(19(4)13-16)26-25(28-22-10-8-7-9-11-22)27-24-20(5)14-17(2)15-21(24)6/h8,10,12-15,22H,7,9,11H2,1-6H3,(H,26,27)/t22-/m1/s1/f/h26H |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1471.190614 |
| Input SMILES | Cc1cc(C)c(c(c1)C)N/C(=N/c1c(C)cc(cc1C)C)/S[C@H]1CCCC=C1 |
| Number of orbitals | 488 |
| Number of virtual orbitals | 382 |
| Standard InChI | InChI=1S/C25H32N2S/c1-16-12-18(3)23(19(4)13-16)26-25(28-22-10-8-7-9-11-22)27-24-20(5)14-17(2)15-21(24)6/h8,10,12-15,22H,7,9,11H2,1-6H3,(H,26,27)/t22-/m1/s1 |
| Total Energy | -1471.161935 |
| Entropy | 3.136005D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1471.16099 |
| Standard InChI Key | InChIKey=HDITXBFQFJEJFU-JOCHJYFZSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](C)[C](NC(S[C@H]2CCCC=C2)=N[C]3[C](C)[CH][C](C)[CH][C]3C)[C](C)[CH]1 |
| SMILES | C[C]1[CH][C]([C]([C]([CH]1)C)N/C(=N/[C]1[C]([CH][C]([CH][C]1C)C)C)/S[C@H]1CCCC=C1)C |
| Gibbs energy | -1471.25449 |
| Thermal correction to Energy | 0.57913 |
| Thermal correction to Enthalpy | 0.580074 |
| Thermal correction to Gibbs energy | 0.486575 |
