| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)N2[C@H](NN=C2C3=c4ccccc4=[NH+]C3)S[C@@H](C)C(=O)N5CCOCC5 |
| Molar mass | 450.19637 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.61287 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.533552 |
| InChI | InChI=1/C24H28N5O2S/c1-16-6-5-7-18(14-16)29-22(20-15-25-21-9-4-3-8-19(20)21)26-27-24(29)32-17(2)23(30)28-10-12-31-13-11-28/h3-9,14,17,24-25,27H,10-13,15H2,1-2H3/t17-,24-/m0/s1 |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1743.827997 |
| Input SMILES | Cc1cccc(c1)N1[C@H](NN=C1C1=c2ccccc2=[NH+]C1)S[C@H](C(=O)N1CCOCC1)C |
| Number of orbitals | 540 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C24H28N5O2S/c1-16-6-5-7-18(14-16)29-22(20-15-25-21-9-4-3-8-19(20)21)26-27-24(29)32-17(2)23(30)28-10-12-31-13-11-28/h3-9,14,17,24-25,27H,10-13,15H2,1-2H3/t17-,24-/m0/s1 |
| Total Energy | -1743.800024 |
| Entropy | 3.116619D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1743.79908 |
| Standard InChI Key | InChIKey=BJLQCJOINKKOHV-XDHUDOTRSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C]([CH]1)N2[C]([N]N[C@@H]2S[C@@H](C)C(=O)N3CCOCC3)[C]4CN[C]5C=CC=C[C]45 |
| SMILES | O=C(N1CCOCC1)[C@@H](S[C@H]1[NH][N][C]([C]2[C]3[CH]=[CH][CH]=[CH][C]3[NH]C2)[N@@]1[C]1[CH][CH][CH][C]([CH]1)C)C |
| Gibbs energy | -1743.892002 |
| Thermal correction to Energy | 0.561525 |
| Thermal correction to Enthalpy | 0.562469 |
| Thermal correction to Gibbs energy | 0.469547 |
