| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | [H]/N=c\1/c(=C/c2cc(n(c2C)c3c(cccc3C)C)C)/c(=O)nc-4s/c(=C/C(=O)N5CCCCC5)/[nH]n14 |
| Molar mass | 502.2151 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.45289 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.578708 |
| InChI | InChI=1/C27H30N6O2S/c1-16-9-8-10-17(2)24(16)32-18(3)13-20(19(32)4)14-21-25(28)33-27(29-26(21)35)36-22(30-33)15-23(34)31-11-6-5-7-12-31/h8-10,13-15,28,30H,5-7,11-12H2,1-4H3/b21-14?,22-15+,28-25? |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1913.222803 |
| Input SMILES | O=C(N1CCCCC1)/C=c/1\[nH]n2-c(s1)nc(=O)/c(=C\c1cc(n(c1C)c1c(C)cccc1C)C)/c/2=N |
| Number of orbitals | 604 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C27H30N6O2S/c1-16-9-8-10-17(2)24(16)32-18(3)13-20(19(32)4)14-21-25(28)33-27(29-26(21)35)36-22(30-33)15-23(34)31-11-6-5-7-12-31/h8-10,13-15,28,30H,5-7,11-12H2,1-4H3/b21-14?,22-15+,28-25? |
| Total Energy | -1913.190534 |
| Entropy | 3.425994D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1913.18959 |
| Standard InChI Key | InChIKey=VQXJUXCKOJLWRX-CNCZSZBBSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C](C)[C]1N2[C](C)[C](C=C2C)C=C3C(=N)N4N\C(SC4=NC3=O)=C/C(=O)N5CCCCC5 |
| SMILES | O=C(N1CCCCC1)/C=c/1\[nH]n2-c(s1)nc(=O)/c(=[CH][C]1[CH]=C([N]([C]1C)[C]1[C]([CH][CH][CH][C]1C)C)C)/c2=N |
| Gibbs energy | -1913.291736 |
| Thermal correction to Energy | 0.610977 |
| Thermal correction to Enthalpy | 0.611921 |
| Thermal correction to Gibbs energy | 0.509775 |
