GENERAL INFO

Title: 000182967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 5 O 5 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: -1472.16395152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4508 -1.6032 -1.3675 13.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1140 -108.3025 -138.7258 36.5654 -0.9090 -5.1989

JOB |

Energies

Energy Value Units
SCF Done: -1472.16399236 Eh
Zero-point correction 0.225504 Eh
Thermal correction to Energy 0.245826 Eh
Thermal correction to Enthalpy 0.246771 Eh
Thermal correction to Gibbs Free Energy 0.175997 Eh
Sum of electronic and zero-point Energies -1471.938489 Eh
Sum of electronic and thermal Energies -1471.918166 Eh
Sum of electronic and thermal Enthalpies -1471.917222 Eh
Sum of electronic and thermal Free Energies -1471.987996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2141 2.8085 -1.6912 13.6147

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4316 -134.3835 -138.5555 38.4360 -2.9582 -4.3300

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