| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)N[C@@H]3N2[C@@H](NC(=[NH+]3)N)C4=C(N=NC4)c5ccc6c(c5)OCCO6 |
| Molar mass | 390.16785 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.96282 |
| Number of basis functions | 475 |
| Zero Point Vibrational Energy | 0.425608 |
| InChI | InChI=1/C20H20N7O2/c21-19-24-18(27-14-4-2-1-3-13(14)23-20(27)25-19)12-10-22-26-17(12)11-5-6-15-16(9-11)29-8-7-28-15/h1-6,9,18,20,23-25H,7-8,10,21H2/t18-,20+/m1/s1 |
| Number of occupied orbitals | 102 |
| Energy at 0K | -1299.188073 |
| Input SMILES | NC1=[NH+][C@H]2N([C@@H](N1)C1=C(N=NC1)c1ccc3c(c1)OCCO3)c1c(N2)cccc1 |
| Number of orbitals | 475 |
| Number of virtual orbitals | 373 |
| Standard InChI | InChI=1S/C20H20N7O2/c21-19-24-18(27-14-4-2-1-3-13(14)23-20(27)25-19)12-10-22-26-17(12)11-5-6-15-16(9-11)29-8-7-28-15/h1-6,9,18,20,23-25H,7-8,10,21H2/t18-,20+/m1/s1 |
| Total Energy | -1299.166642 |
| Entropy | 2.499212D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1299.165698 |
| Standard InChI Key | InChIKey=DVHHZXBFNROIKL-QUCCMNQESA-N |
| Final Isomeric SMILES | N[C]1N[C@@H]2N[C]3[CH][CH][CH][CH][C]3N2[C@@H](N1)C4=C(N=NC4)[C]5[CH][CH][C]6OCCO[C]6[CH]5 |
| SMILES | [NH2][C]1[NH][C@@H](C2=C(N=NC2)[C]2[CH][CH][C]3[C]([CH]2)OCCO3)[N@]2[C@H]([NH]1)N[C]1[C]2[CH][CH][CH][CH]1 |
| Gibbs energy | -1299.240212 |
| Thermal correction to Energy | 0.447039 |
| Thermal correction to Enthalpy | 0.447983 |
| Thermal correction to Gibbs energy | 0.373469 |
