GENERAL INFO

Title: 000088589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56391
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: -1191.86170009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0685 0.7155 1.2782 1.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6411 -93.2355 -107.9458 -12.4859 7.0170 5.9800

JOB |

Energies

Energy Value Units
SCF Done: -1191.86170089 Eh
Zero-point correction 0.144259 Eh
Thermal correction to Energy 0.159627 Eh
Thermal correction to Enthalpy 0.160571 Eh
Thermal correction to Gibbs Free Energy 0.101260 Eh
Sum of electronic and zero-point Energies -1191.717442 Eh
Sum of electronic and thermal Energies -1191.702074 Eh
Sum of electronic and thermal Enthalpies -1191.701130 Eh
Sum of electronic and thermal Free Energies -1191.760441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9951 -0.8276 1.2697 1.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3582 -91.3529 -108.5936 -10.2195 -7.6010 -5.0624

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