GENERAL INFO

Title: 000118390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 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: -1177.27597610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3126 -0.3802 1.2255 3.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7559 -90.8330 -103.2372 4.0512 22.2875 -6.1709

JOB |

Energies

Energy Value Units
SCF Done: -1177.27599955 Eh
Zero-point correction 0.193093 Eh
Thermal correction to Energy 0.210800 Eh
Thermal correction to Enthalpy 0.211744 Eh
Thermal correction to Gibbs Free Energy 0.146295 Eh
Sum of electronic and zero-point Energies -1177.082907 Eh
Sum of electronic and thermal Energies -1177.065199 Eh
Sum of electronic and thermal Enthalpies -1177.064255 Eh
Sum of electronic and thermal Free Energies -1177.129705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2033 0.5585 1.4298 3.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7568 -90.4132 -105.9235 3.1276 -21.8296 5.1802

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