GENERAL INFO

Title: 000105608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 N 6 O 8 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: -2059.60242935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8980 0.1191 1.3845 1.6545

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.0412 -185.8643 -208.4339 54.1500 -33.6955 -2.4904

JOB |

Energies

Energy Value Units
SCF Done: -2059.60234080 Eh
Zero-point correction 0.343514 Eh
Thermal correction to Energy 0.374924 Eh
Thermal correction to Enthalpy 0.375868 Eh
Thermal correction to Gibbs Free Energy 0.277487 Eh
Sum of electronic and zero-point Energies -2059.258827 Eh
Sum of electronic and thermal Energies -2059.227417 Eh
Sum of electronic and thermal Enthalpies -2059.226473 Eh
Sum of electronic and thermal Free Energies -2059.324854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8888 0.3367 1.3542 1.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.9724 -183.1461 -208.2492 59.5985 14.9778 -4.1685

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