GENERAL INFO

Title: 000103261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 3 O 7 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: -2141.57232099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7238 -0.8442 -2.3980 11.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5532 -184.2238 -178.7606 16.9007 1.5345 8.4184

JOB |

Energies

Energy Value Units
SCF Done: -2141.57226871 Eh
Zero-point correction 0.300020 Eh
Thermal correction to Energy 0.329251 Eh
Thermal correction to Enthalpy 0.330195 Eh
Thermal correction to Gibbs Free Energy 0.237067 Eh
Sum of electronic and zero-point Energies -2141.272249 Eh
Sum of electronic and thermal Energies -2141.243018 Eh
Sum of electronic and thermal Enthalpies -2141.242074 Eh
Sum of electronic and thermal Free Energies -2141.335202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7998 -2.1436 0.2725 11.9960

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4364 -172.5166 -190.5357 7.1130 -14.9765 -3.7691

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