GENERAL INFO

Title: 000099390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63534
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: -813.267241332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5279 2.8040 2.3847 5.0986

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6135 -65.9988 -59.3494 1.3064 -12.4545 0.1965

JOB |

Energies

Energy Value Units
SCF Done: -813.267237573 Eh
Zero-point correction 0.103865 Eh
Thermal correction to Energy 0.113268 Eh
Thermal correction to Enthalpy 0.114213 Eh
Thermal correction to Gibbs Free Energy 0.068832 Eh
Sum of electronic and zero-point Energies -813.163373 Eh
Sum of electronic and thermal Energies -813.153969 Eh
Sum of electronic and thermal Enthalpies -813.153025 Eh
Sum of electronic and thermal Free Energies -813.198406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4056 0.1831 -3.7898 5.0984

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8772 -62.1428 -64.5887 -9.9523 -6.6712 3.7239

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