| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | [H]/N=C\1/C(=C/c2cc(n(c2C)c3ccccc3OC)C)/C(=O)N=C4N1N=C(S4)N5CCOCC5 |
| Molar mass | 464.16306 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.43983 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.488594 |
| InChI | InChI=1/C23H24N6O3S/c1-14-12-16(15(2)28(14)18-6-4-5-7-19(18)31-3)13-17-20(24)29-22(25-21(17)30)33-23(26-29)27-8-10-32-11-9-27/h4-7,12-13,24H,8-11H2,1-3H3 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1833.172317 |
| Input SMILES | COc1ccccc1n1c(C)cc(c1C)/C=C/1\C(=O)N=C2N(\C1=N)N=C(S2)N1CCOCC1 |
| Number of orbitals | 547 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C23H24N6O3S/c1-14-12-16(15(2)28(14)18-6-4-5-7-19(18)31-3)13-17-20(24)29-22(25-21(17)30)33-23(26-29)27-8-10-32-11-9-27/h4-7,12-13,24H,8-11H2,1-3H3 |
| Total Energy | -1833.144198 |
| Entropy | 3.086634D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1833.143254 |
| Standard InChI Key | InChIKey=CPCHOMDNZCJXFG-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][CH][C]1N2[C](C)[C](C=C2C)C=C3C(=N)N4N=C(SC4=NC3=O)N5CCOCC5 |
| SMILES | CO[C]1[CH][CH][CH][CH][C]1[N]1[C]([C]([CH]=C1C)[CH]=C\1/C(=O)N=C2N(C1=N)N=C(S2)N1CCOCC1)C |
| Gibbs energy | -1833.235282 |
| Thermal correction to Energy | 0.516713 |
| Thermal correction to Enthalpy | 0.517657 |
| Thermal correction to Gibbs energy | 0.425629 |
