GENERAL INFO

Title: 000212320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N3OS3
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: -1703.68587180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3107 -3.4919 -2.4190 6.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1699 -112.2052 -98.2301 -6.1289 4.1757 -2.3958

JOB |

Energies

Energy Value Units
SCF Done: -1703.68587534 Eh
Zero-point correction 0.135623 Eh
Thermal correction to Energy 0.150147 Eh
Thermal correction to Enthalpy 0.151092 Eh
Thermal correction to Gibbs Free Energy 0.092739 Eh
Sum of electronic and zero-point Energies -1703.550252 Eh
Sum of electronic and thermal Energies -1703.535728 Eh
Sum of electronic and thermal Enthalpies -1703.534784 Eh
Sum of electronic and thermal Free Energies -1703.593136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8617 -3.3449 0.8352 6.8004

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0520 -111.4761 -102.1193 -4.4531 5.9888 4.2394

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