| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | [H]/N=C\1/C(=C/c2ccc(cc2)OCCOc3ccc(c(c3)C)Cl)/C(=O)N=C4N1N=C(S4)c5cccnc5 |
| Molar mass | 517.09754 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.42812 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.453669 |
| InChI | InChI=1/C26H20ClN5O3S/c1-16-13-20(8-9-22(16)27)35-12-11-34-19-6-4-17(5-7-19)14-21-23(28)32-26(30-24(21)33)36-25(31-32)18-3-2-10-29-15-18/h2-10,13-15,28H,11-12H2,1H3/b21-14-,28-23? |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2349.537422 |
| Input SMILES | O=C1N=C2SC(=NN2/C(=N)/C/1=C/c1ccc(cc1)OCCOc1ccc(c(c1)C)Cl)c1cccnc1 |
| Number of orbitals | 588 |
| Number of virtual orbitals | 454 |
| Standard InChI | InChI=1S/C26H20ClN5O3S/c1-16-13-20(8-9-22(16)27)35-12-11-34-19-6-4-17(5-7-19)14-21-23(28)32-26(30-24(21)33)36-25(31-32)18-3-2-10-29-15-18/h2-10,13-15,28H,11-12H2,1H3/b21-14-,28-23? |
| Total Energy | -2349.508287 |
| Entropy | 3.331477D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2349.507343 |
| Standard InChI Key | InChIKey=AWIGHPMHHRCWKY-JRUOFFEZSA-N |
| Final Isomeric SMILES | C[C]1[CH][C]([CH][CH][C]1Cl)OCCO[C]2[CH][CH][C]([CH][CH]2)\C=C/3C(=N)N4N=C(SC4=NC3=O)[C]5[CH][CH][CH][N][CH]5 |
| SMILES | O=C1N=C2SC(=NN2C(=N)/C/1=C/[C]1[CH][CH][C]([CH][CH]1)OCCO[C]1[CH][CH][C]([C]([CH]1)C)Cl)[C]1[CH][CH][CH][N][CH]1 |
| Gibbs energy | -2349.606671 |
| Thermal correction to Energy | 0.482804 |
| Thermal correction to Enthalpy | 0.483748 |
| Thermal correction to Gibbs energy | 0.38442 |
