| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | [H]/N=c\1/c(=C\c2cc(n(c2C)c3cc(cc(c3)C)C)C)/c(=O)nc-4s/c(=C/C(=O)N5CCOCC5)/[nH]n14 |
| Molar mass | 504.19436 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.66377 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.553138 |
| InChI | InChI=1/C26H28N6O3S/c1-15-9-16(2)11-20(10-15)31-17(3)12-19(18(31)4)13-21-24(27)32-26(28-25(21)34)36-22(29-32)14-23(33)30-5-7-35-8-6-30/h9-14,27,29H,5-8H2,1-4H3/b21-13+,22-14+,27-24? |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1949.063282 |
| Input SMILES | Cc1cc(C)cc(c1)n1c(C)cc(c1C)/C=c\1/c(=O)nc2-n(/c1=N)[nH]/c(=C\C(=O)N1CCOCC1)/s2 |
| Number of orbitals | 600 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C26H28N6O3S/c1-15-9-16(2)11-20(10-15)31-17(3)12-19(18(31)4)13-21-24(27)32-26(28-25(21)34)36-22(29-32)14-23(33)30-5-7-35-8-6-30/h9-14,27,29H,5-8H2,1-4H3/b21-13+,22-14+,27-24? |
| Total Energy | -1949.031813 |
| Entropy | 3.382928D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -1949.030869 |
| Standard InChI Key | InChIKey=RTQGCAACZFHOLH-KJKGKUIQSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](C)[CH][C]([CH]1)N2[C](C)[C](C=C2C)/C=C/3C(=N)N4N\C(SC4=NC3=O)=C/C(=O)N5CCOCC5 |
| SMILES | O=C(N1CCOCC1)/C=c/1\[nH]n2-c(s1)nc(=O)/c(=C/[C]1[CH]=C(N([C]1C)[C]1[CH][C]([CH][C]([CH]1)C)C)C)/c2=N |
| Gibbs energy | -1949.131731 |
| Thermal correction to Energy | 0.584607 |
| Thermal correction to Enthalpy | 0.585551 |
| Thermal correction to Gibbs energy | 0.484689 |
