GENERAL INFO

Title: 000255363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2O3S
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: -1003.96220287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5275 -2.4405 1.6805 3.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6545 -88.4745 -84.8004 -4.9047 -2.7706 -1.8531

JOB |

Energies

Energy Value Units
SCF Done: -1003.96220314 Eh
Zero-point correction 0.148570 Eh
Thermal correction to Energy 0.161665 Eh
Thermal correction to Enthalpy 0.162609 Eh
Thermal correction to Gibbs Free Energy 0.104728 Eh
Sum of electronic and zero-point Energies -1003.813633 Eh
Sum of electronic and thermal Energies -1003.800538 Eh
Sum of electronic and thermal Enthalpies -1003.799594 Eh
Sum of electronic and thermal Free Energies -1003.857475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6584 2.2450 1.8936 3.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4706 -89.9242 -84.1016 -3.2808 2.6942 1.4779

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