GENERAL INFO

Title: 000075616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 3 O 6 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: -2066.44359380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3560 2.2165 -2.4205 12.7844

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4721 -173.5871 -185.9926 10.3927 -13.9737 8.0809

JOB |

Energies

Energy Value Units
SCF Done: -2066.44356910 Eh
Zero-point correction 0.295468 Eh
Thermal correction to Energy 0.323860 Eh
Thermal correction to Enthalpy 0.324804 Eh
Thermal correction to Gibbs Free Energy 0.233618 Eh
Sum of electronic and zero-point Energies -2066.148102 Eh
Sum of electronic and thermal Energies -2066.119710 Eh
Sum of electronic and thermal Enthalpies -2066.118765 Eh
Sum of electronic and thermal Free Energies -2066.209952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2443 -2.5316 2.6672 12.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4273 -172.7334 -187.4189 -5.2285 13.1856 7.6615

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