GENERAL INFO

Title: 000035591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 5 S 2
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: -1301.84402157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8364 0.5086 0.0598 0.9807

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8532 -87.4840 -91.3125 2.1666 -0.2585 0.2150

JOB |

Energies

Energy Value Units
SCF Done: -1301.84402684 Eh
Zero-point correction 0.132495 Eh
Thermal correction to Energy 0.146601 Eh
Thermal correction to Enthalpy 0.147545 Eh
Thermal correction to Gibbs Free Energy 0.090220 Eh
Sum of electronic and zero-point Energies -1301.711532 Eh
Sum of electronic and thermal Energies -1301.697426 Eh
Sum of electronic and thermal Enthalpies -1301.696481 Eh
Sum of electronic and thermal Free Energies -1301.753807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9303 0.3130 -0.0021 0.9815

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4447 -86.4724 -91.3419 -3.0857 -0.0217 -0.0083

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