GENERAL INFO

Title: 000016526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 2 O 2 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: -813.457315650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1827 0.3301 -0.8749 1.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6598 -55.4197 -66.7999 -6.4297 -3.3482 -0.1702

JOB |

Energies

Energy Value Units
SCF Done: -813.457289418 Eh
Zero-point correction 0.106817 Eh
Thermal correction to Energy 0.115931 Eh
Thermal correction to Enthalpy 0.116875 Eh
Thermal correction to Gibbs Free Energy 0.071685 Eh
Sum of electronic and zero-point Energies -813.350472 Eh
Sum of electronic and thermal Energies -813.341358 Eh
Sum of electronic and thermal Enthalpies -813.340414 Eh
Sum of electronic and thermal Free Energies -813.385605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1262 0.7448 -0.6709 1.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2966 -55.5610 -65.1397 -5.8146 -5.5292 4.2605

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