GENERAL INFO

Title: 000001521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 O 5 S 2
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: -1612.34980014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4011 -1.9389 -1.1130 2.6384

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3594 -123.7531 -117.9808 7.0935 -5.4693 -1.1678

JOB |

Energies

Energy Value Units
SCF Done: -1612.34978611 Eh
Zero-point correction 0.183193 Eh
Thermal correction to Energy 0.200274 Eh
Thermal correction to Enthalpy 0.201218 Eh
Thermal correction to Gibbs Free Energy 0.137096 Eh
Sum of electronic and zero-point Energies -1612.166593 Eh
Sum of electronic and thermal Energies -1612.149512 Eh
Sum of electronic and thermal Enthalpies -1612.148568 Eh
Sum of electronic and thermal Free Energies -1612.212690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5674 1.8566 1.0284 2.6384

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7115 -124.2127 -117.7722 -6.1299 5.6481 -0.4008

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