GENERAL INFO

Title: 000265465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H3N3S
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: -639.893941631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9587 -2.5086 0.0005 4.6866

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6461 -41.4182 -44.5572 0.4002 -0.0021 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -639.893940959 Eh
Zero-point correction 0.056935 Eh
Thermal correction to Energy 0.062902 Eh
Thermal correction to Enthalpy 0.063846 Eh
Thermal correction to Gibbs Free Energy 0.027395 Eh
Sum of electronic and zero-point Energies -639.837006 Eh
Sum of electronic and thermal Energies -639.831039 Eh
Sum of electronic and thermal Enthalpies -639.830095 Eh
Sum of electronic and thermal Free Energies -639.866546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4517 -3.1702 -0.0005 4.6866

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0413 -42.2132 -44.5577 0.9319 -0.0018 -0.0011

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