| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(c(c1)[C@H]2C3=C(c4ccccc4O[C@H]3c5cccs5)Nc6n2ncn6)OC |
| Molar mass | 444.12561 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.55603 |
| Number of basis functions | 524 |
| Zero Point Vibrational Energy | 0.435863 |
| InChI | InChI=1/C24H20N4O3S/c1-29-14-9-10-17(30-2)16(12-14)22-20-21(27-24-25-13-26-28(22)24)15-6-3-4-7-18(15)31-23(20)19-8-5-11-32-19/h3-13,22-23H,1-2H3,(H,25,26,27)/t22-,23-/m0/s1/f/h27H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1759.880096 |
| Input SMILES | COc1ccc(c(c1)[C@@H]1n2ncnc2NC2=C1[C@@H](Oc1c2cccc1)c1cccs1)OC |
| Number of orbitals | 524 |
| Number of virtual orbitals | 408 |
| Standard InChI | InChI=1S/C24H20N4O3S/c1-29-14-9-10-17(30-2)16(12-14)22-20-21(27-24-25-13-26-28(22)24)15-6-3-4-7-18(15)31-23(20)19-8-5-11-32-19/h3-13,22-23H,1-2H3,(H,25,26,27)/t22-,23-/m0/s1 |
| Total Energy | -1759.855139 |
| Entropy | 2.872145D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1759.854195 |
| Standard InChI Key | InChIKey=BUSVAYFGAINJGG-GOTSBHOMSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C](OC)[C]([CH]1)[C@@H]2N3N=C[N][C]3NC4=C2[C@@H](O[C]5[CH][CH][CH][CH][C]45)c6sccc6 |
| SMILES | CO[C]1[CH][CH][C]([C]([CH]1)[C@@H]1[N]2[C]([N][CH]=N2)NC2=C1[C@@H](O[C]1[C]2[CH][CH][CH][CH]1)C1=[CH][CH]=[CH]S1)OC |
| Gibbs energy | -1759.939828 |
| Thermal correction to Energy | 0.460821 |
| Thermal correction to Enthalpy | 0.461765 |
| Thermal correction to Gibbs energy | 0.376131 |
