GENERAL INFO

Title: 000164864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 3 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: -906.689884247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2385 -1.5944 0.0060 5.4758

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8137 -69.2733 -71.2345 -1.4210 0.0195 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -906.689887761 Eh
Zero-point correction 0.126560 Eh
Thermal correction to Energy 0.138094 Eh
Thermal correction to Enthalpy 0.139038 Eh
Thermal correction to Gibbs Free Energy 0.087581 Eh
Sum of electronic and zero-point Energies -906.563328 Eh
Sum of electronic and thermal Energies -906.551794 Eh
Sum of electronic and thermal Enthalpies -906.550849 Eh
Sum of electronic and thermal Free Energies -906.602306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3235 1.2821 0.0054 5.4757

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2143 -69.3902 -71.2345 -1.8294 -0.0200 0.0005

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