GENERAL INFO

Title: 000239927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152866
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: -831.664874448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5752 -5.2951 0.3830 7.0084

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2959 -74.6929 -68.9639 9.1153 -1.0588 0.4490

JOB |

Energies

Energy Value Units
SCF Done: -831.664855323 Eh
Zero-point correction 0.123746 Eh
Thermal correction to Energy 0.134184 Eh
Thermal correction to Enthalpy 0.135128 Eh
Thermal correction to Gibbs Free Energy 0.087355 Eh
Sum of electronic and zero-point Energies -831.541109 Eh
Sum of electronic and thermal Energies -831.530671 Eh
Sum of electronic and thermal Enthalpies -831.529727 Eh
Sum of electronic and thermal Free Energies -831.577500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0718 -5.7041 0.0043 7.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0244 -74.4449 -68.9531 -12.9915 -0.0093 -0.0048

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