GENERAL INFO

Title: 000194280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 N 2 O 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: -1080.28991111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8967 -1.0606 2.7151 3.0497

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5668 -93.0011 -102.3549 1.6118 3.0324 3.7990

JOB |

Energies

Energy Value Units
SCF Done: -1080.28997670 Eh
Zero-point correction 0.177047 Eh
Thermal correction to Energy 0.191045 Eh
Thermal correction to Enthalpy 0.191989 Eh
Thermal correction to Gibbs Free Energy 0.136006 Eh
Sum of electronic and zero-point Energies -1080.112929 Eh
Sum of electronic and thermal Energies -1080.098932 Eh
Sum of electronic and thermal Enthalpies -1080.097987 Eh
Sum of electronic and thermal Free Energies -1080.153971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9635 1.4476 -2.5060 3.0502

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1519 -94.5515 -101.6719 0.9242 -0.9242 4.9644

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