| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(=O)n2c(n1)NC(=[NH+][C@@H]2c3ccccc3OC)NCCc4c[nH]c5c4cccc5 |
| Molar mass | 429.2039 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.64364 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.503563 |
| InChI | InChI=1/C24H25N6O2/c1-15-13-21(31)30-22(18-8-4-6-10-20(18)32-2)28-23(29-24(30)27-15)25-12-11-16-14-26-19-9-5-3-7-17(16)19/h3-10,13-14,22,26H,11-12H2,1-2H3,(H3,25,27,28,29)/t22-/m0/s1/f/h25,28-29H |
| Number of occupied orbitals | 113 |
| Energy at 0K | -1399.17072 |
| Input SMILES | COc1ccccc1[C@H]1[NH+]=C(NCCc2c[nH]c3c2cccc3)Nc2n1c(=O)cc(n2)C |
| Number of orbitals | 530 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C24H25N6O2/c1-15-13-21(31)30-22(18-8-4-6-10-20(18)32-2)28-23(29-24(30)27-15)25-12-11-16-14-26-19-9-5-3-7-17(16)19/h3-10,13-14,22,26H,11-12H2,1-2H3,(H3,25,27,28,29)/t22-/m0/s1 |
| Total Energy | -1399.144644 |
| Entropy | 2.907697D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1399.1437 |
| Standard InChI Key | InChIKey=NUECGPZQJRYBME-QFIPXVFZSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][CH][C]1[C@H]2N[C](NCCC3=CN[C]4[CH][CH][CH][CH][C]34)NC5=NC(=CC(=O)N25)C |
| SMILES | CO[C]1[CH][CH][CH][CH][C]1[C@H]1[NH][C]([NH]CC[C]2=CN[C]3[C]2[CH][CH][CH][CH]3)NC2=NC(=[CH][C](=O)N12)C |
| Gibbs energy | -1399.230393 |
| Thermal correction to Energy | 0.52964 |
| Thermal correction to Enthalpy | 0.530584 |
| Thermal correction to Gibbs energy | 0.44389 |
