GENERAL INFO

Title: 000122394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 O 3 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: -1479.09384366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6006 -0.3049 -1.0725 4.7338

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0263 -114.0229 -108.3534 10.6925 9.6341 -1.6841

JOB |

Energies

Energy Value Units
SCF Done: -1479.09383588 Eh
Zero-point correction 0.182096 Eh
Thermal correction to Energy 0.198629 Eh
Thermal correction to Enthalpy 0.199573 Eh
Thermal correction to Gibbs Free Energy 0.136142 Eh
Sum of electronic and zero-point Energies -1478.911739 Eh
Sum of electronic and thermal Energies -1478.895207 Eh
Sum of electronic and thermal Enthalpies -1478.894263 Eh
Sum of electronic and thermal Free Energies -1478.957694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6314 -0.0776 -0.9741 4.7333

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9407 -112.5392 -108.8392 7.0605 -12.5284 2.0130

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