GENERAL INFO

Title: 000003692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 4 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: -851.021539640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8353 1.8806 -1.6634 7.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4855 -65.9044 -70.0560 -3.5248 10.2634 -6.5467

JOB |

Energies

Energy Value Units
SCF Done: -851.021497445 Eh
Zero-point correction 0.164354 Eh
Thermal correction to Energy 0.175910 Eh
Thermal correction to Enthalpy 0.176854 Eh
Thermal correction to Gibbs Free Energy 0.124950 Eh
Sum of electronic and zero-point Energies -850.857143 Eh
Sum of electronic and thermal Energies -850.845587 Eh
Sum of electronic and thermal Enthalpies -850.844643 Eh
Sum of electronic and thermal Free Energies -850.896547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0285 -1.7179 -0.8226 7.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9488 -63.3896 -74.0691 -8.3186 -7.9006 1.9720

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