GENERAL INFO

Title: 000072720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 N 4 O 1 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: -808.368265946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5256 0.3328 0.0053 0.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7523 -63.7070 -57.6343 -5.6686 -0.0083 -0.0123

JOB |

Energies

Energy Value Units
SCF Done: -808.368300099 Eh
Zero-point correction 0.083378 Eh
Thermal correction to Energy 0.092361 Eh
Thermal correction to Enthalpy 0.093305 Eh
Thermal correction to Gibbs Free Energy 0.048609 Eh
Sum of electronic and zero-point Energies -808.284922 Eh
Sum of electronic and thermal Energies -808.275939 Eh
Sum of electronic and thermal Enthalpies -808.274995 Eh
Sum of electronic and thermal Free Energies -808.319691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4749 0.4021 -0.0041 0.6222

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0763 -65.1251 -57.6350 4.6628 -0.0001 -0.0033

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