GENERAL INFO

Title: 000026036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 2 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: -703.612268455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -5.7270 0.0005 5.7270

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3144 -62.0071 -57.4559 0.0012 -0.2262 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -703.612268098 Eh
Zero-point correction 0.149685 Eh
Thermal correction to Energy 0.158848 Eh
Thermal correction to Enthalpy 0.159792 Eh
Thermal correction to Gibbs Free Energy 0.115127 Eh
Sum of electronic and zero-point Energies -703.462583 Eh
Sum of electronic and thermal Energies -703.453420 Eh
Sum of electronic and thermal Enthalpies -703.452476 Eh
Sum of electronic and thermal Free Energies -703.497141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -5.7270 0.0002 5.7270

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3139 -59.5009 -57.4564 0.0003 -0.2160 0.0002

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