GENERAL INFO

Title: 000101893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82400
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: -1191.81101110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7412 -0.6548 0.2681 12.7609

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2343 -80.6996 -114.4573 -6.0178 0.3359 0.3576

JOB |

Energies

Energy Value Units
SCF Done: -1191.81102870 Eh
Zero-point correction 0.145101 Eh
Thermal correction to Energy 0.160221 Eh
Thermal correction to Enthalpy 0.161165 Eh
Thermal correction to Gibbs Free Energy 0.100986 Eh
Sum of electronic and zero-point Energies -1191.665928 Eh
Sum of electronic and thermal Energies -1191.650807 Eh
Sum of electronic and thermal Enthalpies -1191.649863 Eh
Sum of electronic and thermal Free Energies -1191.710043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7577 0.0799 -0.2713 12.7609

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9448 -80.2545 -114.4538 2.5081 -0.1566 0.1884

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