GENERAL INFO

Title: 000254565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H3N5S
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: -787.291821076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8347 1.5197 -0.0007 7.9808

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9312 -57.7645 -60.9713 6.4777 0.0001 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -787.291815052 Eh
Zero-point correction 0.073981 Eh
Thermal correction to Energy 0.081388 Eh
Thermal correction to Enthalpy 0.082333 Eh
Thermal correction to Gibbs Free Energy 0.041968 Eh
Sum of electronic and zero-point Energies -787.217834 Eh
Sum of electronic and thermal Energies -787.210427 Eh
Sum of electronic and thermal Enthalpies -787.209482 Eh
Sum of electronic and thermal Free Energies -787.249847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6482 -2.2808 -0.0002 7.9811

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0689 -58.2047 -60.9711 5.0760 -0.0015 -0.0044

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