| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | [H]\N=C\1/C(=C/c2ccc(cc2)OCCOc3c(cccc3C)C)/C(=O)N=C4[N+]1=C(CS4)c5ccccc5 |
| Molar mass | 496.16949 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.72742 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.530269 |
| InChI | InChI=1/C29H26N3O3S/c1-19-7-6-8-20(2)26(19)35-16-15-34-23-13-11-21(12-14-23)17-24-27(30)32-25(22-9-4-3-5-10-22)18-36-29(32)31-28(24)33/h3-14,17,30H,15-16,18H2,1-2H3 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1897.975745 |
| Input SMILES | O=C1N=C2SCC(=[N+]2/C(=N)/C/1=C/c1ccc(cc1)OCCOc1c(C)cccc1C)c1ccccc1 |
| Number of orbitals | 596 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C29H26N3O3S/c1-19-7-6-8-20(2)26(19)35-16-15-34-23-13-11-21(12-14-23)17-24-27(30)32-25(22-9-4-3-5-10-22)18-36-29(32)31-28(24)33/h3-14,17,30H,15-16,18H2,1-2H3 |
| Total Energy | -1897.94552 |
| Entropy | 3.334496D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1897.944576 |
| Standard InChI Key | InChIKey=CIRYYOPUKRGDPN-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C](C)[C]1OCCO[C]2[CH][CH][C]([CH][CH]2)[CH][C]3C(=N)N4[C](CSC4=NC3=O)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | O=C1N=C2SC[C]([N]2C(=N)[C]1[CH][C]1[CH][CH][C]([CH][CH]1)OCCO[C]1[C]([CH][CH][CH][C]1C)C)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1898.043994 |
| Thermal correction to Energy | 0.560494 |
| Thermal correction to Enthalpy | 0.561438 |
| Thermal correction to Gibbs energy | 0.46202 |
