| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | [H]/N=C\1/C(=C/c2ccc(cc2)OCc3ccccc3C)/C(=O)N=C4N1N=C(S4)c5ccc6c(c5)OCO6 |
| Molar mass | 496.12053 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.4537 |
| Number of basis functions | 584 |
| Zero Point Vibrational Energy | 0.457732 |
| InChI | InChI=1/C27H22N4O4S/c1-16-4-2-3-5-19(16)14-33-20-9-6-17(7-10-20)12-21-24(28)31-27(29-25(21)32)36-26(30-31)18-8-11-22-23(13-18)35-15-34-22/h2-13,27-28H,14-15H2,1H3,(H,29,32)/b21-12-,28-24?/t27-/m1/s1/f/h29H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1948.327061 |
| Input SMILES | O=C1N=c2sc(nn2C(=N)/C/1=C/c1ccc(cc1)OCc1ccccc1C)c1ccc2c(c1)OCO2 |
| Number of orbitals | 584 |
| Number of virtual orbitals | 455 |
| Standard InChI | InChI=1S/C27H22N4O4S/c1-16-4-2-3-5-19(16)14-33-20-9-6-17(7-10-20)12-21-24(28)31-27(29-25(21)32)36-26(30-31)18-8-11-22-23(13-18)35-15-34-22/h2-13,27-28H,14-15H2,1H3,(H,29,32)/b21-12-,28-24?/t27-/m1/s1 |
| Total Energy | -1948.298929 |
| Entropy | 3.220158D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1948.297985 |
| Standard InChI Key | InChIKey=LPKUGQOMNXDACN-NAPJWIIVSA-N |
| Final Isomeric SMILES | Cc1ccccc1COc2ccc(cc2)\C=C3/C(=O)N[C@H]4SC(=NN4C3=N)c5ccc6OCOc6c5 |
| SMILES | O=C1N[C@H]2SC(=NN2C(=N)/C/1=C/c1ccc(cc1)OCc1ccccc1C)c1ccc2c(c1)OCO2 |
| Gibbs energy | -1948.393994 |
| Thermal correction to Energy | 0.485863 |
| Thermal correction to Enthalpy | 0.486807 |
| Thermal correction to Gibbs energy | 0.390798 |
