GENERAL INFO

Title: 000286861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7N3OS
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: -831.617474293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9968 3.3261 0.5235 3.9146

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9313 -71.1523 -66.3184 -4.5576 -2.0985 -1.6648

JOB |

Energies

Energy Value Units
SCF Done: -831.617481936 Eh
Zero-point correction 0.122077 Eh
Thermal correction to Energy 0.131872 Eh
Thermal correction to Enthalpy 0.132816 Eh
Thermal correction to Gibbs Free Energy 0.086136 Eh
Sum of electronic and zero-point Energies -831.495405 Eh
Sum of electronic and thermal Energies -831.485610 Eh
Sum of electronic and thermal Enthalpies -831.484666 Eh
Sum of electronic and thermal Free Energies -831.531346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1120 -3.2953 0.0601 3.9145

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6402 -71.9345 -65.9767 6.7122 0.0778 0.0707

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