| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(n[nH]1)C)[C@H](C)NC(=O)[C@@H]2CN(CC23CC[NH2+]CC3)C(=O)c4c(noc4C)C |
| Molar mass | 429.26141 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.47413 |
| Number of basis functions | 531 |
| Zero Point Vibrational Energy | 0.594948 |
| InChI | InChI=1/C22H33N6O3/c1-12(18-13(2)25-26-14(18)3)24-20(29)17-10-28(11-22(17)6-8-23-9-7-22)21(30)19-15(4)27-31-16(19)5/h12,17H,6-11,23H2,1-5H3,(H,24,29)(H,25,26)/t12-,17-/m0/s1/f/h24-25H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1402.773755 |
| Input SMILES | Cc1noc(c1C(=O)N1C[C@H](C2(C1)CC[NH2+]CC2)C(=O)N[C@H](c1c(C)[nH]nc1C)C)C |
| Number of orbitals | 531 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C22H33N6O3/c1-12(18-13(2)25-26-14(18)3)24-20(29)17-10-28(11-22(17)6-8-23-9-7-22)21(30)19-15(4)27-31-16(19)5/h12,17H,6-11,23H2,1-5H3,(H,24,29)(H,25,26)/t12-,17-/m0/s1 |
| Total Energy | -1402.744493 |
| Entropy | 3.135771D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1402.743549 |
| Standard InChI Key | InChIKey=QIQBEWNXWCVLJM-SJCJKPOMSA-N |
| Final Isomeric SMILES | C[C]1[N]N[C](C)[C]1[C@H](C)NC(=O)[C@@H]2CN(CC23CC[NH2]CC3)C(=O)[C]4[C](C)ON=C4C |
| SMILES | O=[C]([NH][C@H]([C]1[C](C)[NH][N][C]1C)C)[C@@H]1CN(CC21CC[NH2]CC2)C(=O)[C]1[C](C)ON=[C]1C |
| Gibbs energy | -1402.837042 |
| Thermal correction to Energy | 0.62421 |
| Thermal correction to Enthalpy | 0.625154 |
| Thermal correction to Gibbs energy | 0.53166 |
