GENERAL INFO

Title: 000047236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -663.097959101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0550 -1.0770 -0.0101 1.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5622 -44.3174 -51.9570 -1.5888 0.3041 -0.1063

JOB |

Energies

Energy Value Units
SCF Done: -663.097940995 Eh
Zero-point correction 0.097475 Eh
Thermal correction to Energy 0.104109 Eh
Thermal correction to Enthalpy 0.105053 Eh
Thermal correction to Gibbs Free Energy 0.066628 Eh
Sum of electronic and zero-point Energies -663.000466 Eh
Sum of electronic and thermal Energies -662.993832 Eh
Sum of electronic and thermal Enthalpies -662.992888 Eh
Sum of electronic and thermal Free Energies -663.031313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1227 1.0057 0.0407 1.5079

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3231 -43.9685 -51.9654 1.9784 -0.0191 -0.0751

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