GENERAL INFO

Title: 000244725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: CH2N4S
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: -655.917242695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1748 1.0967 0.0010 5.2898

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7255 -44.3376 -42.8909 -0.6519 -0.0029 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -655.917237959 Eh
Zero-point correction 0.045546 Eh
Thermal correction to Energy 0.051068 Eh
Thermal correction to Enthalpy 0.052012 Eh
Thermal correction to Gibbs Free Energy 0.016335 Eh
Sum of electronic and zero-point Energies -655.871692 Eh
Sum of electronic and thermal Energies -655.866170 Eh
Sum of electronic and thermal Enthalpies -655.865226 Eh
Sum of electronic and thermal Free Energies -655.900903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1640 1.1468 0.0010 5.2898

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4478 -45.0054 -42.8909 0.8578 -0.0026 0.0017

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