| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN1[C@@H](C(=C(N1)C)Br)C(=O)N2C[C@@H](C3(C2)CC[NH2+]CC3)C(=O)N[C@@H](C)C4=C(N=N[C@@H]4C)C |
| Molar mass | 522.21921 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.86052 |
| Number of basis functions | 584 |
| Zero Point Vibrational Energy | 0.652359 |
| InChI | InChI=1/C23H37BrN7O2/c1-6-31-20(19(24)16(5)29-31)22(33)30-11-17(23(12-30)7-9-25-10-8-23)21(32)26-13(2)18-14(3)27-28-15(18)4/h13-14,17,20,29H,6-12,25H2,1-5H3,(H,26,32)/t13-,14+,17+,20-/m0/s1/f/h26H |
| Number of occupied orbitals | 137 |
| Energy at 0K | -3992.336004 |
| Input SMILES | CCN1NC(=C([C@H]1C(=O)N1C[C@@H](C2(C1)CC[NH2+]CC2)C(=O)N[C@H](C1=C(C)N=N[C@@H]1C)C)Br)C |
| Number of orbitals | 584 |
| Number of virtual orbitals | 447 |
| Standard InChI | InChI=1S/C23H37BrN7O2/c1-6-31-20(19(24)16(5)29-31)22(33)30-11-17(23(12-30)7-9-25-10-8-23)21(32)26-13(2)18-14(3)27-28-15(18)4/h13-14,17,20,29H,6-12,25H2,1-5H3,(H,26,32)/t13-,14+,17+,20-/m0/s1 |
| Total Energy | -3992.303434 |
| Entropy | 3.430387D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3992.30249 |
| Standard InChI Key | InChIKey=KPOPFJZDWZXORO-HWKAVOKNSA-N |
| Final Isomeric SMILES | CCN1NC(=C(Br)[C@H]1C(=O)N2C[C@H](C(=O)N[C@@H](C)C3=C(C)N=N[C@@H]3C)C4(CC[NH2]CC4)C2)C |
| SMILES | CCN1NC(=C([C@H]1C(=O)N1C[C@@H](C2(C1)CC[NH2]CC2)C(=O)N[C@H](C1=C(C)N=N[C@@H]1C)C)Br)C |
| Gibbs energy | -3992.404767 |
| Thermal correction to Energy | 0.68493 |
| Thermal correction to Enthalpy | 0.685874 |
| Thermal correction to Gibbs energy | 0.583596 |
