GENERAL INFO

Title: 000088648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 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: -1191.86152105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7629 -1.5953 -1.2644 2.1739

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3123 -102.2064 -108.2385 -13.2105 -7.7073 -4.2376

JOB |

Energies

Energy Value Units
SCF Done: -1191.86151186 Eh
Zero-point correction 0.144531 Eh
Thermal correction to Energy 0.159868 Eh
Thermal correction to Enthalpy 0.160812 Eh
Thermal correction to Gibbs Free Energy 0.101590 Eh
Sum of electronic and zero-point Energies -1191.716981 Eh
Sum of electronic and thermal Energies -1191.701644 Eh
Sum of electronic and thermal Enthalpies -1191.700700 Eh
Sum of electronic and thermal Free Energies -1191.759921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0551 1.7758 1.2528 2.1739

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4158 -92.1568 -108.8894 4.1786 8.7602 -0.2251

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