GENERAL INFO

Title: 000260530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159427
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: -831.614813901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1975 1.9296 -0.0007 1.9397

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3225 -64.0537 -65.4762 -3.8279 -0.0088 0.0079

JOB |

Energies

Energy Value Units
SCF Done: -831.614824768 Eh
Zero-point correction 0.123062 Eh
Thermal correction to Energy 0.133819 Eh
Thermal correction to Enthalpy 0.134763 Eh
Thermal correction to Gibbs Free Energy 0.085228 Eh
Sum of electronic and zero-point Energies -831.491763 Eh
Sum of electronic and thermal Energies -831.481006 Eh
Sum of electronic and thermal Enthalpies -831.480061 Eh
Sum of electronic and thermal Free Energies -831.529597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1416 -1.9346 -0.0039 1.9398

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0971 -65.3841 -65.4763 -3.8792 0.0032 -0.0059

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