GENERAL INFO

Title: 000020915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 3 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: -758.859255715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0022 -0.0526 0.9900 2.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6590 -60.8407 -65.2056 2.6954 6.5919 0.2109

JOB |

Energies

Energy Value Units
SCF Done: -758.859224685 Eh
Zero-point correction 0.164958 Eh
Thermal correction to Energy 0.175782 Eh
Thermal correction to Enthalpy 0.176726 Eh
Thermal correction to Gibbs Free Energy 0.127172 Eh
Sum of electronic and zero-point Energies -758.694266 Eh
Sum of electronic and thermal Energies -758.683443 Eh
Sum of electronic and thermal Enthalpies -758.682499 Eh
Sum of electronic and thermal Free Energies -758.732052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9720 -0.5268 -0.9101 2.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5536 -62.5557 -64.7547 2.1075 6.4929 -2.3309

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