GENERAL INFO

Title: 000062977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 3 O 5 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1634.10280146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3614 -3.0025 0.3115 3.3114

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8264 -162.2634 -160.5202 -5.8365 21.8305 0.0808

JOB |

Energies

Energy Value Units
SCF Done: -1634.10281441 Eh
Zero-point correction 0.347034 Eh
Thermal correction to Energy 0.373671 Eh
Thermal correction to Enthalpy 0.374615 Eh
Thermal correction to Gibbs Free Energy 0.287258 Eh
Sum of electronic and zero-point Energies -1633.755781 Eh
Sum of electronic and thermal Energies -1633.729143 Eh
Sum of electronic and thermal Enthalpies -1633.728199 Eh
Sum of electronic and thermal Free Energies -1633.815557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5365 2.9303 -0.1448 3.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9709 -163.5016 -161.8012 5.7427 -21.2171 1.4311

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