GENERAL INFO

Title: 000036941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1 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: -1254.39533888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2907 -5.0429 -3.9535 6.4145

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1278 -124.9130 -108.6514 7.7147 10.7247 -9.5719

JOB |

Energies

Energy Value Units
SCF Done: -1254.39534150 Eh
Zero-point correction 0.214634 Eh
Thermal correction to Energy 0.231852 Eh
Thermal correction to Enthalpy 0.232797 Eh
Thermal correction to Gibbs Free Energy 0.167330 Eh
Sum of electronic and zero-point Energies -1254.180708 Eh
Sum of electronic and thermal Energies -1254.163489 Eh
Sum of electronic and thermal Enthalpies -1254.162545 Eh
Sum of electronic and thermal Free Energies -1254.228011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2570 3.3937 -5.4373 6.4146

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9481 -111.9831 -124.2677 -7.9158 8.9079 8.6684

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