| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@H](CNC(=O)CCc2c(nc3nc(nn3c2C)N)C)[NH+](C)C |
| Molar mass | 396.25118 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.20745 |
| Number of basis functions | 495 |
| Zero Point Vibrational Energy | 0.543818 |
| InChI | InChI=1/C21H30N7O/c1-13-6-8-16(9-7-13)18(27(4)5)12-23-19(29)11-10-17-14(2)24-21-25-20(22)26-28(21)15(17)3/h6-9,18,27H,10-12H2,1-5H3,(H2,22,26)(H,23,29)/t18-/m0/s1/f/h23H,22H2 |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1267.987894 |
| Input SMILES | O=C(NC[C@@H](c1ccc(cc1)C)[NH+](C)C)CCc1c(C)nc2n(c1C)nc(n2)N |
| Number of orbitals | 495 |
| Number of virtual orbitals | 389 |
| Standard InChI | InChI=1S/C21H30N7O/c1-13-6-8-16(9-7-13)18(27(4)5)12-23-19(29)11-10-17-14(2)24-21-25-20(22)26-28(21)15(17)3/h6-9,18,27H,10-12H2,1-5H3,(H2,22,26)(H,23,29)/t18-/m0/s1 |
| Total Energy | -1267.960172 |
| Entropy | 3.127754D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1267.959228 |
| Standard InChI Key | InChIKey=YKTXLCVWGNTYJU-SFHVURJKSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C@H](CNC(=O)CC[C]2[C](C)[N][C]3[N][C](N)[N]N3[C]2C)[NH](C)C |
| SMILES | O=C(CC[C]1[C]([N][C]2[N][C]([N][N@]2[C]1C)N)C)NC[C@@H]([C]1[CH][CH][C]([CH][CH]1)C)[NH](C)C |
| Gibbs energy | -1268.052482 |
| Thermal correction to Energy | 0.57154 |
| Thermal correction to Enthalpy | 0.572484 |
| Thermal correction to Gibbs energy | 0.479229 |
