GENERAL INFO

Title: 000274291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169994
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: -831.620988135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5285 -0.8147 -0.7017 1.8688

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9575 -66.9474 -71.7453 7.0504 6.5358 -2.8762

JOB |

Energies

Energy Value Units
SCF Done: -831.621010169 Eh
Zero-point correction 0.122951 Eh
Thermal correction to Energy 0.133195 Eh
Thermal correction to Enthalpy 0.134139 Eh
Thermal correction to Gibbs Free Energy 0.085509 Eh
Sum of electronic and zero-point Energies -831.498059 Eh
Sum of electronic and thermal Energies -831.487816 Eh
Sum of electronic and thermal Enthalpies -831.486871 Eh
Sum of electronic and thermal Free Energies -831.535501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5340 -1.0606 -0.1186 1.8687

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0426 -72.5202 -66.1365 -10.0026 -1.5250 0.5007

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