GENERAL INFO

Title: 000105671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 N 1 O 5 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: -1212.88502288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8897 -5.2844 -0.8428 6.0816

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1999 -100.8076 -108.3710 -24.6095 13.1209 -0.6745

JOB |

Energies

Energy Value Units
SCF Done: -1212.88499828 Eh
Zero-point correction 0.153741 Eh
Thermal correction to Energy 0.169625 Eh
Thermal correction to Enthalpy 0.170569 Eh
Thermal correction to Gibbs Free Energy 0.109779 Eh
Sum of electronic and zero-point Energies -1212.731257 Eh
Sum of electronic and thermal Energies -1212.715373 Eh
Sum of electronic and thermal Enthalpies -1212.714429 Eh
Sum of electronic and thermal Free Energies -1212.775219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6953 5.2681 1.4031 6.0817

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1417 -99.4624 -108.7859 26.6576 -10.3659 -0.2278

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