GENERAL INFO

Title: 000066528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39371
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: -1191.85684452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5547 -4.4540 -1.4492 4.7166

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6431 -101.4890 -107.7042 2.9778 -9.1645 -1.6481

JOB |

Energies

Energy Value Units
SCF Done: -1191.85686611 Eh
Zero-point correction 0.145061 Eh
Thermal correction to Energy 0.159679 Eh
Thermal correction to Enthalpy 0.160623 Eh
Thermal correction to Gibbs Free Energy 0.103487 Eh
Sum of electronic and zero-point Energies -1191.711805 Eh
Sum of electronic and thermal Energies -1191.697187 Eh
Sum of electronic and thermal Enthalpies -1191.696243 Eh
Sum of electronic and thermal Free Energies -1191.753379 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1796 4.4976 1.4096 4.7168

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6656 -101.9561 -108.2838 -5.9700 9.1034 0.0708

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