| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)NCCc1ccc(cc1)S(=O)(=O)N)[NH+]2CCN(CC2)Cc3nc4ccccc4s3 |
| Molar mass | 488.17901 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.52284 |
| Number of basis functions | 563 |
| Zero Point Vibrational Energy | 0.563831 |
| InChI | InChI=1/C23H30N5O3S2/c1-17(23(29)25-11-10-18-6-8-19(9-7-18)33(24,30)31)28-14-12-27(13-15-28)16-22-26-20-4-2-3-5-21(20)32-22/h2-9,17,28H,10-16H2,1H3,(H,25,29)(H2,24,30,31)/t17-/m0/s1/f/h25H,24H2 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2179.483409 |
| Input SMILES | O=C([C@@H]([NH+]1CCN(CC1)Cc1nc2c(s1)cccc2)C)NCCc1ccc(cc1)S(=O)(=O)N |
| Number of orbitals | 563 |
| Number of virtual orbitals | 434 |
| Standard InChI | InChI=1S/C23H30N5O3S2/c1-17(23(29)25-11-10-18-6-8-19(9-7-18)33(24,30)31)28-14-12-27(13-15-28)16-22-26-20-4-2-3-5-21(20)32-22/h2-9,17,28H,10-16H2,1H3,(H,25,29)(H2,24,30,31)/t17-/m0/s1 |
| Total Energy | -2179.454053 |
| Entropy | 3.296495D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2179.453109 |
| Standard InChI Key | InChIKey=AQAQKXVSKXEWPN-KRWDZBQOSA-N |
| Final Isomeric SMILES | C[C@H]([NH]1CCN(CC1)CC2=N[C]3[CH][CH][CH][CH][C]3S2)C(=O)NCC[C]4[CH][CH][C]([CH][CH]4)[S](N)(=O)=O |
| SMILES | O=[C]([NH]CC[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N)[C@@H]([NH]1CCN(CC1)CC1=N[C]2[C]([CH][CH][CH][CH]2)S1)C |
| Gibbs energy | -2179.551394 |
| Thermal correction to Energy | 0.593187 |
| Thermal correction to Enthalpy | 0.594131 |
| Thermal correction to Gibbs energy | 0.495846 |
